相关论文: Activated sampling in complex materials at finite …

We present an accelerated algorithm that samples correctly the thermodynamic ensemble in complex systems where the dynamics is controlled by activation barriers. The efficiency of the thermodynamically-weighted activation-relaxation…

A computational approach is presented to obtain energy-minimized structures in glassy materials. This approach, the activation-relaxation technique (ART), achieves its efficiency by focusing on significant changes in the microscopic…

We present a detailed description of the kinetic Activation-Relaxation Technique (k-ART), an off-lattice, self-learning kinetic Monte Carlo algorithm with on-the-fly event search. Combining a topological classification for local…

Using the activation-relaxation technique (ART), we study the nature of relaxation events in a binary Lennard-Jones system above and below the glass transition temperature (T_g). ART generates trajectories with almost identical efficiency…

Many materials science phenomena, such as growth and self-organisation, are dominated by activated diffusion processes and occur on timescales that are well beyond the reach of standard-molecular dynamics simulations. Kinetic Monte Carlo…

Structural mechanisms in disordered materials like amorphous semi-conductors and glasses can be explored with the activation-relaxation technique (ART). The application of a sequence of such mechanisms allows for the generation of…

The dynamics of many atomic systems is controlled by activated events taking place on a time scale which is long compared to that associated with thermal vibrations. This often places problems of interest outside the range of standard…

Reachability computations that rely on learned or estimated models require calibration in order to uphold confidence about their guarantees. Calibration generally involves sampling scenarios inside the reachable set. However, producing…

The simulation of rare events is one of the key problems in atomistic simulations. Towards its solution a plethora of methods have been proposed. Here we combine two such methods metadynamics and inte-grated tempering sampling. In…

We use molecular dynamics simulations to study the dynamics of an ensemble of interacting self-propelled semi-flexible polymers in contact with a thermal bath. Our intention is to model complex systems of biological interest. We find that…

At low temperatures, dynamics in amorphous silicon occurs through a sequence of discrete activated events that locally reorganize the topological network. Using the activation-relaxation technique, a data base containing over 8000 such…

Preparing realistic atom-scale models of amorphous silicon (a-Si) is a decades-old condensed matter physics challenge. Herein, we combine the Activation Relaxation Technique nouveau (ARTn) to a Moment Tensor Potential (MTP) to generate…

Modeling late reverberation in real-time interactive applications is a challenging task when multiple sound sources and listeners are present in the same environment. This is especially problematic when the environment is geometrically…

Amorphous solids form an enormous and underutilized class of materials. In order to drive the discovery of new useful amorphous materials further we need to achieve a closer convergence between computational and experimental methods. In…

Powder metallurgy hot isostatic pressing (PM-HIP) is an advanced manufacturing process that produces near net shape parts with high material utilization and uniform microstructures. Despite being used frequently to produce small-scale…

Soft porous crystals are flexible metal-organic frameworks that respond to physical stimuli such as temperature, pressure, and gas adsorption by large changes in their structure and unit cell volume. While they have attracted a lot of…

We use numerical simulations to study the dynamics of dense assemblies of self-propelled particles in the limit of extremely large, but finite, persistence times. In this limit, the system evolves intermittently between mechanical…

While recent work towards the development of tight-binding and ab-initio algorithms has focused on molecular dynamics, Monte Carlo methods can often lead to better results with relatively little effort. We present here a multi-step Monte…

Structural excitations of model Lennard-Jones glass systems are investigated using the Activation-Relaxation-Technique (ART), which explores the potential energy landscape of a local minimum energy configuration by converging to a nearby…

Active matter has been intensely studied for its wealth of intriguing properties such as collective motion, motility-induced phase separation (MIPS), and giant fluctuations away from criticality. However, the precise connection of active…